1-(oxolan-3-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 464785
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: n1cnn(c1)CCN1CCN(CC2COCC2)CC1
• Canonical SMILES: C1OCC(C1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C13H23N5O/c1-8-19-10-13(1)9-17-4-2-16(3-5-17)6-7-18-12-14-11-15-18/h11-13H,1-10H2
• InChIKey: CKJWDERCJKYCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(tetrahydrofuran-3-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.559837
• LogD (pH = 7.4): -1.9298851
• Log P: -0.40087476
• 摩尔折射率: 86.7984 cm^3
• 极化性: 28.72653 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.89
• LOG S: 0.58
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5